MMsINC Database Search


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MMsINC code: MMs00883807

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(CCCCn1c2c(nc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O/c1-15-8-10-16(11-9-15)21-13-5-4-12-20-14-19-17-6-2-3-7-18(17)20/h2-3,6-11,14H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3152 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.42077	SlogP: 4.47032	Reactive groups: 0

Topological Properties
Globularity: 0.0504056	Sterimol/B1: 2.97346	Sterimol/B2: 3.07737	Sterimol/B3: 4.11589
Sterimol/B4: 5.46973	Sterimol/L: 18.2872

Surface and Volume Properties
Accessible surface: 574.724	Positive charged surface: 371.227	Negative charged surface: 203.496	Volume: 294.25
Hydrophobic surface: 540.198	Hydrophilic surface: 34.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.